A simple model to evaluate energy changes in dilute solutions produced by absorption or emission of light is proposed. The computational scheme exploits some characteristics of the continuum model of liquids and is inserted into ab initio quantum-mechanical programs for isolated molecules. The model is addressed to evaluate changes in thermodynamic properties of the whole solution — while earlier models often consider the solute only — and it presents a detailed decomposition of the phenomenon into successive steps.
On the free energy changes of a solution in light absorption or emission processes
CIMIRAGLIA, Renzo;
1983
Abstract
A simple model to evaluate energy changes in dilute solutions produced by absorption or emission of light is proposed. The computational scheme exploits some characteristics of the continuum model of liquids and is inserted into ab initio quantum-mechanical programs for isolated molecules. The model is addressed to evaluate changes in thermodynamic properties of the whole solution — while earlier models often consider the solute only — and it presents a detailed decomposition of the phenomenon into successive steps.File in questo prodotto:
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